分子动力学模拟研究纳米碳管中甲醇-水混合溶液的结构与输运性质

引用本文: 高文秀, 王洪磊, 李慎敏. 分子动力学模拟研究纳米碳管中甲醇-水混合溶液的结构与输运性质[J]. 物理化学学报, 2014, 30(9): 1625-1633. doi: 10.3866/PKU.WHXB201407031 shu

Citation: GAO Wen-Xiu, WANG Hong-Lei, LI Shen-Min. Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, 2014, 30(9): 1625-1633. doi: 10.3866/PKU.WHXB201407031 shu

分子动力学模拟研究纳米碳管中甲醇-水混合溶液的结构与输运性质

基金项目:
国家自然科学基金（21133005）资助项目

摘要:

利用分子动力学模拟方法，对比考察了平衡条件、外压作用、梯度电场作用下，摩尔比为1：1 的甲醇-水混合溶液在纳米碳管（CNT）中的静态结构以及输运行为. 研究发现：在平衡体系与外压作用下，纳米碳管内甲醇与水呈现出明显的不混溶现象，甲醇主要分布于管壁附近，水分子主要分布于纳米碳管轴心附近；而在梯度电场作用下，纳米碳管由疏水性向亲水性转变，更多的水分子分布于管壁，导致纳米碳管内甲醇-水的不混溶现象消失. 另一方面，在外压作用下，纳米碳管内甲醇与水呈现单向移动；而在梯度电场下，甲醇与水呈现快速的双向移动，其流通量较相应外压作用体系高出近一个数量级，但由于双向的流通量大小相近，导致净流通量与外压作用下的净流通量差异不大.

关键词:

English

Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes

1.
Liaoning Key Laboratory of Bio-Organic Chemistry, Dalian University, Dalian 116622, Liaoning Province, P. R. China
Received Date: 16 April 2014
Available Online: 29 August 2014
Fund Project:
国家自然科学基金（21133005）资助项目

Abstract:

Molecular dynamics simulations of a methanol-water mixture (molar ratio 1:1) were performed to determine the differences among the structural and transport properties in three carbon nanotube (CNT) systems: an equilibrium system, a system with an external pressure, and a system with a gradient electric field. The simulations showed that in both the equilibrium system and the system with an external pressure, the methanol-water mixture is clearly immiscible in the CNTs, with the water molecules distributed mainly around the tube axis, and the methanol molecules located near the tube wall; however, in the system with a gradient electric field, the hydrophobic CNTs become hydrophilic, and the phenomenon of methanol-water separation disappears. In contrast, unlike the unidirectional transport observed in the system with an external pressure, the particles move in two directions in the system with a gradient electric field, with a flow one order of magnitude larger than that in the corresponding external pressure system. However, in the system with a gradient electric field, the net flux is small, because the flows for the two directions are similar. There is thus a small flux difference between the system with an external pressure and the system with a gradient electric field.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

分子动力学模拟研究纳米碳管中甲醇-水混合溶液的结构与输运性质

English

Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

分子动力学模拟研究纳米碳管中甲醇-水混合溶液的结构与输运性质

English

Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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